{"id":"W4400807094","doi":"10.1021/acs.jmedchem.4c00922","title":"Rational <i>In Silico</i> Design of Selective TMPRSS6 Peptidomimetic Inhibitors via Exploitation of the S2 Subpocket","year":2024,"lang":"en","type":"article","venue":"Journal of Medicinal Chemistry","topic":"Chemical Synthesis and Analysis","field":"Biochemistry, Genetics and Molecular Biology","cited_by":9,"is_retracted":false,"has_abstract":true,"ca_institutions":"Université de Sherbrooke","funders":"Fonds de Recherche du Québec - Santé; Canadian Institutes of Health Research","keywords":"Peptidomimetic; In silico; Chemistry; Rational design; Computational biology; Combinatorial chemistry; Structure–activity relationship; Stereochemistry; Pharmacology; Biochemistry; Peptide; In vitro; Genetics; Gene; Biology","routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0005121015,0.0001024348,0.0002408946,0.00003810444,0.00001607189,0.00000554484,0.0001645837,0.0001076068,0.00004202243],"category_scores_gemma":[0.0003765451,0.00006900865,0.0002228559,0.0002332782,0.0001109556,0.000006672121,0.0000277672,0.0001898211,3.018434e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00004122422,"about_ca_system_score_gemma":0.0002011757,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000005684715,"about_ca_topic_score_gemma":0.00000128543,"domain_scores_codex":[0.9988335,0.00005605666,0.0005314623,0.0001287773,0.0003491786,0.0001009713],"domain_scores_gemma":[0.9992422,0.0001154024,0.0002956082,0.0001099239,0.0001860764,0.00005071921],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.000126946,0.00006685322,0.0008495171,0.0001189167,0.0001018691,0.000003899852,0.00008469059,0.0003001321,0.9959673,0.000001685741,0.001354112,0.001024067],"study_design_scores_gemma":[0.0003275913,0.00009378282,0.0004097751,0.0003015724,0.0001038746,0.00005835132,0.0001755945,0.00033008,0.9977033,0.0001851616,0.0002469254,0.00006405219],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.994249,0.002547995,0.002486164,0.0003578206,0.00008090846,0.00005034543,0.000004633588,0.000001337115,0.0002217689],"genre_scores_gemma":[0.9990734,0.0001496151,0.000268205,0.00002805442,0.0003582233,0.000002469736,0.000004386014,0.000009105285,0.0001064929],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.004824422,"threshold_uncertainty_score":0.2814091,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.007175915377469982,"score_gpt":0.2333601067533032,"score_spread":0.2261841913758333,"validation_status":"score_only:v0-immature-baseline","note":"Baseline scores from an immature model (maturity gate not passed). Scores rank; they never assert a category."}}